ChemSpider 2D Image | 1-(2-Chloro-10H-phenothiazin-10-yl)-3-(4-methyl-1-piperazinyl)-1-propanone | C20H22ClN3OS

1-(2-Chloro-10H-phenothiazin-10-yl)-3-(4-methyl-1-piperazinyl)-1-propanone

  • Molecular FormulaC20H22ClN3OS
  • Average mass387.926 Da
  • Monoisotopic mass387.117218 Da
  • ChemSpider ID575542

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(2-Chlor-10H-phenothiazin-10-yl)-3-(4-methyl-1-piperazinyl)-1-propanon [German] [ACD/IUPAC Name]
1-(2-Chloro-10H-phenothiazin-10-yl)-3-(4-methyl-1-piperazinyl)-1-propanone [ACD/IUPAC Name]
1-(2-Chloro-10H-phénothiazin-10-yl)-3-(4-méthyl-1-pipérazinyl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(2-chloro-10H-phenothiazin-10-yl)-3-(4-methyl-1-piperazinyl)- [ACD/Index Name]
1-(2-chloro-10H-phenothiazin-10-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
1-(2-chlorophenothiazin-10-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
1-(2-Chloro-phenothiazin-10-yl)-3-(4-methyl-piperazin-1-yl)-propan-1-one
19077-28-2 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000036638 [DBID]
SMR000035738 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 611.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.5±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 1.84
    ACD/KOC (pH 5.5): 13.56
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 84.73
    ACD/KOC (pH 7.4): 626.19
    Polar Surface Area: 52 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 300.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-010  (Modified Grain method)
    Subcooled liquid VP: 2.3E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  51.32
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1399.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.228E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -13.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2511
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6049  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8169  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2543
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0061
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.07E-006 Pa (2.3E-008 mm Hg)
  Log Koa (Koawin est  ): 15.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.8772 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.116 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.528E+004
      Log Koc:  4.656 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.968 (BCF = 9.297)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.465E+012  hours   (6.105E+010 days)
    Half-Life from Model Lake : 1.598E+013  hours   (6.66E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.69e-007       0.863        1000       
   Water     18.9            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  0.0967          3.89e+004    0          
     Persistence Time: 3.51e+003 hr

    Click to predict properties on the Chemicalize site


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